ID: ALA3951248

Max Phase: Preclinical

Molecular Formula: C28H29N3O9

Molecular Weight: 551.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)cc(=O)o1

Standard InChI:  InChI=1S/C28H29N3O9/c1-15(2)25(31-28(38)27(37)29-20-10-6-8-17-7-4-5-9-19(17)20)26(36)30-21(13-23(33)34)22(32)14-39-18-11-16(3)40-24(35)12-18/h4-12,15,21,25H,13-14H2,1-3H3,(H,29,37)(H,30,36)(H,31,38)(H,33,34)/t21-,25-/m0/s1

Standard InChI Key:  KDLXHHHHLWQUJW-OFVILXPXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 551.55

Molecular Weight (Monoisotopic): 551.1904

AlogP: 1.79

#Rotatable Bonds: 11

Polar Surface Area: 181.11

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.84

CX Basic pKa:

CX LogP: 2.03

CX LogD: -1.22

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.40

References

1.  (2007)  C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, 

Source

Source(1):

• Patent Bioactivity Data